3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
4.3996 -0.9896 -0.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 2.0863 1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4375 1.2237 -0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -3.4192 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 -0.0659 -0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 0.0706 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -1.1955 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 2.0538 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 2.0036 -0.7722 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 0.2126 -0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4040 0.6948 0.8729 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8403 0.2906 0.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6740 -1.0462 -0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6147 0.6846 -0.1859 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9633 1.5223 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -2.2320 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4911 1.4815 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 -0.3104 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 0.1471 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 0.7893 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 0.0702 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 -1.2447 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 0.7145 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -1.5040 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9769 -0.5789 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 -2.2493 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0767 -1.7906 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 2.5807 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 0.9363 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0171 0.1719 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 0.2541 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4353 -1.2023 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 1.2853 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 2.5481 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 1.0812 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 -2.1665 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5953 -2.2998 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 2.2775 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 1.5512 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 -0.8674 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -2.1016 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 2.3427 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3390 0.9103 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 -1.8573 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8028 -0.2182 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 -4.1605 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 -3.1903 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9860 -2.3807 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 3.6053 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 46 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 20 2 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 41 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
4.3 InChlKey
FSKMJUWPFLDDRS-BYMDKACISA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2C1NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O
4.5 lsomeric SMILES
C1CC2=CC=CC=C2[C@@H]1NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
